2-amino-5-[[1-[butanoyl(carboxymethyl)amino]-1-oxo-3-sulfanylpropan-2-yl]amino]-5-oxopentanoic acid

C14H23N3O7S — CID 54188024

IUPAC2-amino-5-[[1-[butanoyl(carboxymethyl)amino]-1-oxo-3-sulfanylpropan-2-yl]amino]-5-oxopentanoic acid
SMILESCCCC(=O)N(CC(=O)O)C(=O)C(CS)NC(=O)CCC(N)C(=O)O
InChIInChI=1S/C14H23N3O7S/c1-2-3-11(19)17(6-12(20)21)13(22)9(7-25)16-10(18)5-4-8(15)14(23)24/h8-9,25H,2-7,15H2,1H3,(H,16,18)(H,20,21)(H,23,24)
InChIKeyPGMMRRCNGARKQM-UHFFFAOYSA-N
MW377.42 g/mol
LogP-1.17
Rot. Bonds11

About 2-amino-5-[[1-[butanoyl(carboxymethyl)amino]-1-oxo-3-sulfanylpropan-2-yl]amino]-5-oxopentanoic acid

2-amino-5-[[1-[butanoyl(carboxymethyl)amino]-1-oxo-3-sulfanylpropan-2-yl]amino]-5-oxopentanoic acid (PubChem CID 54188024) has the molecular formula C14H23N3O7S and a molecular weight of 377.42 g/mol. Its IUPAC name is 2-amino-5-[[1-[butanoyl(carboxymethyl)amino]-1-oxo-3-sulfanylpropan-2-yl]amino]-5-oxopentanoic acid.

Molecular Properties

Compound Name2-amino-5-[[1-[butanoyl(carboxymethyl)amino]-1-oxo-3-sulfanylpropan-2-yl]amino]-5-oxopentanoic acid
PubChem CID54188024
Molecular FormulaC14H23N3O7S
Molecular Weight377.42 g/mol
Exact Mass377.13
IUPAC Name2-amino-5-[[1-[butanoyl(carboxymethyl)amino]-1-oxo-3-sulfanylpropan-2-yl]amino]-5-oxopentanoic acid
SMILESCCCC(=O)N(CC(=O)O)C(=O)C(CS)NC(=O)CCC(N)C(=O)O
InChIInChI=1S/C14H23N3O7S/c1-2-3-11(19)17(6-12(20)21)13(22)9(7-25)16-10(18)5-4-8(15)14(23)24/h8-9,25H,2-7,15H2,1H3,(H,16,18)(H,20,21)(H,23,24)
InChIKeyPGMMRRCNGARKQM-UHFFFAOYSA-N
XLogP-1.17
TPSA167.10 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.42
LogP ≤ 5-1.17
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

2-amino-5-[[1-[amino(carboxymethyl)amino]-1-oxo-3-sulfanylpropan-2-yl]amino]-5-oxopentanoic acid
CID 87838703
2-amino-5-[[1-[carboxymethyl(nitroso)amino]-1-oxo-3-sulfanylpropan-2-yl]amino]-5-oxopentanoic acid
CID 54131427
2-amino-5-[[1-[carboxymethyl(diethoxyphosphorylmethyl)amino]-1-oxo-3-sulfanylpropan-2-yl]amino]-5-oxopentanoic acid
CID 87481033
2-amino-5-[[1-[carboxymethyl(cyano)amino]-1-oxo-3-sulfanylpropan-2-yl]amino]-5-oxopentanoic acid
CID 121320709
2-amino-5-[[1-[carboxymethyl(isothiocyanato)amino]-1-oxo-3-sulfanylpropan-2-yl]amino]-5-oxopentanoic acid
CID 88584896
2-amino-5-[[1-[carboxymethyl(phosphonomethyl)amino]-1-oxo-3-sulfanylpropan-2-yl]amino]-5-oxopentanoic acid
CID 87462971
2-amino-5-[(1-carboxy-2-sulfanylethyl)amino]-5-oxopentanoic acid
CID 174544229
2-aminoacetic acid;(2S)-2-amino-5-[[(1R)-1-carboxy-2-sulfanylethyl]amino]-5-oxopentanoic acid
CID 22872019
2-amino-5-[[(1S)-1-carboxybutyl]amino]-5-oxopentanoic acid
CID 89120164
2-amino-5-[[1-(carboxymethylamino)-1-oxo-3-sulfanylpropan-2-yl]amino]-5-oxopentanoic acid;ethane
CID 145181639
2-amino-5-[[1-[(4-bromophenyl)methyl-(carboxymethyl)amino]-1-oxo-3-sulfanylpropan-2-yl]amino]-5-oxopentanoic acid
CID 54105489
(2S)-2-amino-5-[[(1R)-1-carboxypropyl]amino]-5-oxopentanoic acid
CID 129361384

Frequently Asked Questions

What is the IUPAC name of 2-amino-5-[[1-[butanoyl(carboxymethyl)amino]-1-oxo-3-sulfanylpropan-2-yl]amino]-5-oxopentanoic acid?
The IUPAC name of 2-amino-5-[[1-[butanoyl(carboxymethyl)amino]-1-oxo-3-sulfanylpropan-2-yl]amino]-5-oxopentanoic acid (CID 54188024) is 2-amino-5-[[1-[butanoyl(carboxymethyl)amino]-1-oxo-3-sulfanylpropan-2-yl]amino]-5-oxopentanoic acid.
What is the SMILES notation for 2-amino-5-[[1-[butanoyl(carboxymethyl)amino]-1-oxo-3-sulfanylpropan-2-yl]amino]-5-oxopentanoic acid?
The canonical SMILES for 2-amino-5-[[1-[butanoyl(carboxymethyl)amino]-1-oxo-3-sulfanylpropan-2-yl]amino]-5-oxopentanoic acid is CCCC(=O)N(CC(=O)O)C(=O)C(CS)NC(=O)CCC(N)C(=O)O.
What is the InChIKey of 2-amino-5-[[1-[butanoyl(carboxymethyl)amino]-1-oxo-3-sulfanylpropan-2-yl]amino]-5-oxopentanoic acid?
The InChIKey is PGMMRRCNGARKQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23N3O7S/c1-2-3-11(19)17(6-12(20)21)13(22)9(7-25)16-10(18)5-4-8(15)14(23)24/h8-9,25H,2-7,15H2,1H3,(H,16,18)(H,20,21)(H,23,24).
What are the key properties of 2-amino-5-[[1-[butanoyl(carboxymethyl)amino]-1-oxo-3-sulfanylpropan-2-yl]amino]-5-oxopentanoic acid?
2-amino-5-[[1-[butanoyl(carboxymethyl)amino]-1-oxo-3-sulfanylpropan-2-yl]amino]-5-oxopentanoic acid has a molecular weight of 377.42 g/mol, XLogP of -1.17, 11 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-5-[[1-[butanoyl(carboxymethyl)amino]-1-oxo-3-sulfanylpropan-2-yl]amino]-5-oxopentanoic acid is sourced from PubChem (CID 54188024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).